bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium

C14H19F6N5O4S2 — CID 11634712

IUPACbis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium
SMILESCCCCn1cc[n+](Cn2cccn2)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19N4.C2F6NO4S2/c1-3-4-7-14-9-10-15(12(14)2)11-16-8-5-6-13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-10H,3-4,7,11H2,1-2H3;/q+1;-1
InChIKeyADCJVTBBBBFBQM-UHFFFAOYSA-N
MW499.46 g/mol
LogP2.65
Rot. Bonds7

About bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium (PubChem CID 11634712) has the molecular formula C14H19F6N5O4S2 and a molecular weight of 499.46 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium
PubChem CID11634712
Molecular FormulaC14H19F6N5O4S2
Molecular Weight499.46 g/mol
Exact Mass499.08
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium
SMILESCCCCn1cc[n+](Cn2cccn2)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19N4.C2F6NO4S2/c1-3-4-7-14-9-10-15(12(14)2)11-16-8-5-6-13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-10H,3-4,7,11H2,1-2H3;/q+1;-1
InChIKeyADCJVTBBBBFBQM-UHFFFAOYSA-N
XLogP2.65
TPSA109.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium (CID 11634712) is bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium is CCCCn1cc[n+](Cn2cccn2)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
The InChIKey is ADCJVTBBBBFBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4.C2F6NO4S2/c1-3-4-7-14-9-10-15(12(14)2)11-16-8-5-6-13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-10H,3-4,7,11H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium has a molecular weight of 499.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-butyl-2-methyl-3-(pyrazol-1-ylmethyl)imidazol-3-ium is sourced from PubChem (CID 11634712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).